3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid

C12H15NO4 — CID 68545138

IUPAC3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(N)c1
InChIInChI=1S/C12H15NO4/c1-16-6-7-17-10-4-2-9(11(13)8-10)3-5-12(14)15/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKeyGIGPLGBUKAHAFD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.39
Rot. Bonds6

About 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid

3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 68545138) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID68545138
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1ccc(C=CC(=O)O)c(N)c1
InChIInChI=1S/C12H15NO4/c1-16-6-7-17-10-4-2-9(11(13)8-10)3-5-12(14)15/h2-5,8H,6-7,13H2,1H3,(H,14,15)
InChIKeyGIGPLGBUKAHAFD-UHFFFAOYSA-N
XLogP1.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid (CID 68545138) is 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid is COCCOc1ccc(C=CC(=O)O)c(N)c1.
What is the InChIKey of 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GIGPLGBUKAHAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-6-7-17-10-4-2-9(11(13)8-10)3-5-12(14)15/h2-5,8H,6-7,13H2,1H3,(H,14,15).
What are the key properties of 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68545138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).